Information card for entry 1555139

Structure parameters

• Formula: C23 H17 N O4 S
• Calculated formula: C23 H17 N O4 S
• SMILES: c12ccccc1N1C(=C(C(=O)OC)[C@]3([C@@]1(c1cccc4cccc3c14)O)O)CS2.c12ccccc1N1C(=C(C(=O)OC)[C@@]3([C@]1(c1cccc4cccc3c14)O)O)CS2
• Title of publication: Efficient synthesis of novel cyclic fused-phenothiazines via domino cyclization of 2-(benzo[b][1,4]thiazin-3-ylidene)acetate, aromatic aldehydes and cyclic 1,3-diketones
• Authors of publication: Sun, Jing; Sun, Quan-Shun; Yan, Chao-Guo
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 20
• Pages of publication: 3555
• a: 7.8538 ± 0.0006 Å
• b: 13.4956 ± 0.001 Å
• c: 17.2047 ± 0.0016 Å
• α: 90°
• β: 101.145 ± 0.003°
• γ: 90°
• Cell volume: 1789.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No